Molecular Details
DICL_CP_0307094
- 3-isothiocyanatoprop-1-ene
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0307094
PubChem CID
Molecular Formula
C4H5NS Molecular Weight
99.158 g/mol
Synonyms/Alias
[ALLYL ISOTHIOCYANATE; 57-06-7; 3-isothiocyanatoprop-1-ene; AITC; Redskin; ALLYLISOTHIOCYANATE; Allylsenevol; Allylsenfoel; Oleum sinapis; Allylsevenolum; Senfoel; Allyl isosulfocyanate; 1-Propene; 3-...
InChI Key
ZOJBYZNEUISWFT-UHFFFAOYSA-N
InChI
InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
IUPAC Name
3-isothiocyanatoprop-1-ene
CAS Number
N/A (Not available)
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
11 10 0 0 0 0 0 0 0 0999 V2000
-1.7205 0.7052 -0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0348 0.0232 0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2114 -0.734...
Experimental Data
Activity Data
Target Ion Channel
Transient receptor potential cation channel subfamily A member 1
Uniprot Accession Number
Function
Agonist
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
EC50: 2500 nM
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
Not mention
Holding Potential
Not specified
Temperature
Not mention
Test Method
Fluorometric Imaging Plate Reader (FLIPR) Membrane Potential Assay
Test Species
HEK293 cell (Homo sapiens embryonic kidney 293 cell)
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
6
Rotatable Bonds
2
logP
1.2752
Complexity
30.09
TPSA (Ų)
12.36
H-Bond Donors
0
H-Bond Acceptors
2
Ring Count
0